OpenEye is pleased to announce the release of a Linux distribution built
for maximum compatibility across multiple Linux versions. This will simplify the
deployment of toolkits and toolkit programs across heterogeneous Linux environments.
A toolkit executable built using the single-build distribution will run
unmodified on most modern Linux systems, eliminating the need to
build executables for each Linux release or compiler version.
Currently, this single-build release is available for C++ and Python in
parallel with our normal version-specific releases.
In the future, we plan to make this build strategy available for all
OpenEye-supported platforms.

Grapheme TK provides representation schemes that allow clear and
coherent visualization of complex chemical information. Its most
important function is to project the intricate interactions of a
protein-ligand complex into a 2D diagram visualizing key interactions
and properties that chemists can use to make fast and effective
judgments.

The receptor-ligand visualization introduced in
2015.Feb has been extended
to visualize two new interaction types: salt-bridges and stacking
interactions (Pi and T). Accordingly, the color scheme used to depict
these interactions has been revamped.

Grapheme TK has also introduced the capability to select and highlight
various parts of the protein-ligand 2D depiction.

Examples of new protein-ligand visualization in Grapheme TK

Note

As per customers’ request, the OEFragmentNetwork class and its
related API have been renamed and deprecated.
The words “fragment,” “network,” and “connection” appearing in the names
of classes and functions designed to store receptor-ligand interactions
has been found to be confusing.
The primary class is now called OEInteractionHintContainer.
For more details, see the Deprecated OEFragmentNetwork and related API section.
The new API retains all previous functionalities and adds the capability to handle
the new interaction types.

FastROCS TK has supported only Tanimoto (symmetric) similarity
scoring since its inception. This release adds Tversky similarity
scoring to FastROCS TK. Using Tversky instead of Tanimoto scoring
can lead to a higher retrieval of actives in searches, as indicated by
our large-scale comparison experiment using the DUDE database (see the
chart below).

Other significant improvements in FastROCS TK include the reduced
memory consumption of OEShapeDatabase to support
color scoring and support for the new 361.* driver. This new
driver has a noticeable performance improvement (approximately 10%), so
upgrading is recommended.

This 2016.Jun release is the last to support Ubuntu 12 for
all toolkits. The 2016.Oct release will add Ubuntu 16 support.

This 2016.Jun release is the last to support 32-bit RedHat 5
for all toolkits.

This 2016.Jun release is the last to support Python 2.6 on RedHat 6.

Note

OpenEye is planning to phase out Python 2 support by the October,
2017 release. As this is a substantial change for us and our
customers, we are willing to help with code migration, either with
advice or hands-on work with your code-base. Please contact
support@eyesopen.com for more details.